MMsINC Database Search


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MMsINC code: MMs02634552

Type: Ionized
Formula: C₁₅H₁₅N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C\c2ccc(cc2)CC)cc1

InChI:

InChI=1/C15H15N2O2S/c1-2-12-3-5-13(6-4-12)11-17-14-7-9-15(10-8-14)20(16,18)19/h3-11H,2H2,1H3,(H-,16,18,19)/q-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5295 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -4.54976	SlogP: 2.97117	Reactive groups: 0

Topological Properties
Globularity: 0.0478165	Sterimol/B1: 2.52849	Sterimol/B2: 3.08729	Sterimol/B3: 3.87137
Sterimol/B4: 4.30118	Sterimol/L: 18.3966

Surface and Volume Properties
Accessible surface: 546.011	Positive charged surface: 282.009	Negative charged surface: 264.002	Volume: 270
Hydrophobic surface: 403.518	Hydrophilic surface: 142.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02634551
PUBCHEM-ZINC00131051